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Molecule
Demethylbellidifolin
CAS: 2980-32-7 · C13H8O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2980-32-7
- Molecular Formula
- C13H8O6
- Molecular Mass
- 260.20 g/mol
Identifiers
CAS Registry Number
2980-32-7
SMILES
O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
InChI Key
MPXAWSABMVLIBU-UHFFFAOYSA-N
InChI
InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H
Names and Synonyms
- Demethylbellidifolin Synonym
- 9H-Xanthen-9-one, 1,3,5,8-tetrahydroxy- Synonym
- Xanthen-9-one, 1,3,5,8-tetrahydroxy- Synonym
- 1,3,5,8-Tetrahydroxy-9H-xanthen-9-one Synonym
- Demethylbellidifolin Synonym
- 1,3,5,8-Tetrahydroxyxanthone Synonym
- 1,3,5,8-Tetrahydroxyxanthen-9-one Synonym
- Desmethylbellidifoline Synonym
- Desmethylbellidifolin Synonym
- Bellidin Synonym
- 3-O-Demethylbellidifolin Synonym
- Norbellidifodin Synonym
- Norbellidifolin Synonym
- 1,3,5,8-Tetrahydroxy xanthenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.20 g/mol | CAS Common Chemistry |
| 260.20099999999996 g/mol | RDKit | |
| 260.201 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=CC(O)=CC2OC=3C(O)=CC=C(O)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H | CAS Common Chemistry |
| InChI Key | InChIKey=MPXAWSABMVLIBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 317 °C | CAS Common Chemistry |
| Name | Demethylbellidifolin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.13000000000001 Ų | RDKit |
| 111.13 Ų | RDKit | |
| 107.22 Ų | chempirical lib | |
| LogP | 1.7685999999999997 | RDKit |
| 1.7686 | RDKit | |
| Molar Refractivity | 66.64920000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 260.032087976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 260.20 g/mol. Edit any field — others recompute live.
